Merge pull request lammps#4176 from akohlmey/remove-i-pi

Remove i-PI distribution from tools folder

doc/src/Commands_removed.rst

@@ -148,6 +148,14 @@ performance characteristics on NVIDIA GPUs. Both, the KOKKOS
 and the :ref:`GPU package <PKG-GPU>` are maintained
 and allow running LAMMPS with GPU acceleration.
 
+i-PI tool
+---------
+
+.. versionchanged:: TBD
+
+The i-PI tool has been removed from the LAMMPS distribution.  Instead,
+instructions to install i-PI from PyPi via pip are provided.
+
 restart2data tool
 -----------------
 

doc/src/Tools.rst

@@ -90,7 +90,7 @@ Miscellaneous tools
 
    * :ref:`LAMMPS coding standards <coding_standard>`
    * :ref:`emacs <emacs>`
-   * :ref:`i-pi <ipi>`
+   * :ref:`i-PI <ipi>`
    * :ref:`kate <kate>`
    * :ref:`LAMMPS shell <lammps_shell>`
    * :ref:`LAMMPS GUI <lammps_gui>`
@@ -376,21 +376,40 @@ See README file in the tools/fep directory.
 
 .. _ipi:
 
-i-pi tool
+i-PI tool
 -------------------
 
-The tools/i-pi directory contains a version of the i-PI package, with
-all the LAMMPS-unrelated files removed.  It is provided so that it can
-be used with the :doc:`fix ipi <fix_ipi>` command to perform
-path-integral molecular dynamics (PIMD).
+.. versionchanged:: TBD
+
+The tools/i-pi directory used to contain a bundled version of the i-PI
+software package for use with LAMMPS.  This version, however, was
+removed in 06/2024.
 
 The i-PI package was created and is maintained by Michele Ceriotti,
 michele.ceriotti at gmail.com, to interface to a variety of molecular
 dynamics codes.
 
-See the tools/i-pi/manual.pdf file for an overview of i-PI, and the
-:doc:`fix ipi <fix_ipi>` page for further details on running PIMD
-calculations with LAMMPS.
+i-PI is now available via PyPi using the pip package manager at:
+https://pypi.org/project/ipi/
+
+Here are the commands to set up a virtual environment and install
+i-PI into it with all its dependencies.
+
+.. code-block:: sh
+
+   python -m venv ipienv
+   source ipienv/bin/activate
+   pip install --upgrade pip
+   pip install ipi
+
+To install the development version from GitHub, please use:
+
+.. code-block:: sh
+
+   pip install git+https://github.com/i-pi/i-pi.git
+
+For further information, please consult the [i-PI home
+page](https://ipi-code.org).
 
 ----------
 

doc/src/fix_ipi.rst

@@ -79,10 +79,16 @@ setting the *reset* switch.
 Obtaining i-PI
 """"""""""""""
 
-A simple version of the i-PI package, containing only files needed for use
-with LAMMPS, is provided in the tools/i-pi directory. We recommend you
-obtain the latest stable version from the github repository of i-PI,
-or from the python package index.
+Here are the commands to set up a virtual environment and install
+i-PI into it with all its dependencies via the PyPi repository and
+the pip package manager.
+
+.. code-block:: sh
+
+   python -m venv ipienv
+   source ipienv/bin/activate
+   pip install --upgrade pip
+   pip install ipi
 
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
@@ -125,7 +131,7 @@ Related commands
 
 .. _IPICPC2:
 
-**(IPI-CPC-2019)** Kapil et al., Comp Phys Comm 236, 214–223 (2019).
+**(IPI-CPC-2019)** Kapil et al., Comp Phys Comm 236, 214-223 (2019).
 
 
 .. _ipihome:

doc/utils/sphinx-config/false_positives.txt

@@ -992,6 +992,7 @@ emax
 Emax
 Embt
 emi
+Emilie
 Emmrich
 emol
 eN
@@ -1732,6 +1733,7 @@ Kalia
 Kamberaj
 Kantorovich
 Kapfer
+Kapil
 Karhunen
 Karls
 Karlsruhe
@@ -1765,6 +1767,7 @@ Kelchner
 Kelkar
 Kemper
 kepler
+Kemppainen
 keV
 Keyes
 keyfile
@@ -2672,6 +2675,7 @@ nzlo
 ocl
 octahedral
 octants
+Odegard
 Ohara
 O'Hearn
 ohenrich
@@ -3405,6 +3409,7 @@ sinh
 sinusoid
 sinusoidally
 SiO
+Siochi
 Sirk
 Sival
 sizeI
@@ -4150,6 +4155,7 @@ yy
 yz
 Zagaceta
 Zannoni
+Zavada
 Zavattieri
 zbl
 ZBL

tools/i-pi/README.md

@@ -0,0 +1,18 @@
+This folder used to contain a bundled version of [i-PI](https://ipi-code.org)
+but the bundled version was removed in 06/2024.
+
+i-PI is available via PyPi using the pip package manager at:
+https://pypi.org/project/ipi/
+
+Here are the commands to set up a virtual environment and
+install i-PI into it with all its dependencies.
+
+``` sh
+python -m venv ipienv
+source ipienv/bin/activate
+pip install --upgrade pip
+pip install ipi
+```
+
+For further information and other methods of installing i-PI,
+please consult the [i-PI home page](https://ipi-code.org).